CID 11252527

93489-13-5

Structural Information

Molecular Formula

C₁₀H₁₁NO₃

SMILES

COC1=CC(=C(C=C1)CN=C=O)OC

InChI

InChI=1S/C10H11NO3/c1-13-9-4-3-8(6-11-7-12)10(5-9)14-2/h3-5H,6H2,1-2H3

InChIKey

HDLWLDXVEAXTMM-UHFFFAOYSA-N

Compound name

1-(isocyanatomethyl)-2,4-dimethoxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 147
Patents: 193.0739 Da
Monoisotopic Mass: 3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	194.081176	137.8
[M+Na]+	216.063118	146.8
[M-H]-	192.066624	143.4
[M+NH4]+	211.107723	158.2
[M+K]+	232.037058	145.9
[M+H-H2O]+	176.071160	131.4
[M+HCOO]-	238.072101	165.7
[M+CH3COO]-	252.087751	187.8
[M+Na-2H]-	214.048566	145.0
[M]+	193.07335142	142.9
[M]-	193.07444858	142.9

Literature stripe

literature stripe

Patent stripe

patents stripe